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Title: Materials Data on KHoH8RuC6(N3O2)2 by Materials Project

Abstract

RuKHoC6H4(N3O)2(H2O)2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of four ruthenium molecules; eight water molecules; and two KHoC6H4(N3O)2 sheets oriented in the (0, 0, 1) direction. In each KHoC6H4(N3O)2 sheet, K1+ is bonded in a 2-coordinate geometry to six N3- and two equivalent O2- atoms. There are four shorter (3.08 Å) and two longer (3.14 Å) K–N bond lengths. Both K–O bond lengths are 2.93 Å. Ho3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are four shorter (2.42 Å) and two longer (2.52 Å) Ho–N bond lengths. Both Ho–O bond lengths are 2.40 Å. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Ho3+, and one C+1.33+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometrymore » to one K1+, one Ho3+, and one C+1.33+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one K1+, one Ho3+, and two equivalent H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-24765
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KHoH8RuC6(N3O2)2; C-H-Ho-K-N-O-Ru
OSTI Identifier:
1200226
DOI:
https://doi.org/10.17188/1200226

Citation Formats

The Materials Project. Materials Data on KHoH8RuC6(N3O2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200226.
The Materials Project. Materials Data on KHoH8RuC6(N3O2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1200226
The Materials Project. 2020. "Materials Data on KHoH8RuC6(N3O2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1200226. https://www.osti.gov/servlets/purl/1200226. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1200226,
title = {Materials Data on KHoH8RuC6(N3O2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {RuKHoC6H4(N3O)2(H2O)2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of four ruthenium molecules; eight water molecules; and two KHoC6H4(N3O)2 sheets oriented in the (0, 0, 1) direction. In each KHoC6H4(N3O)2 sheet, K1+ is bonded in a 2-coordinate geometry to six N3- and two equivalent O2- atoms. There are four shorter (3.08 Å) and two longer (3.14 Å) K–N bond lengths. Both K–O bond lengths are 2.93 Å. Ho3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are four shorter (2.42 Å) and two longer (2.52 Å) Ho–N bond lengths. Both Ho–O bond lengths are 2.40 Å. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Ho3+, and one C+1.33+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one K1+, one Ho3+, and one C+1.33+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one K1+, one Ho3+, and two equivalent H1+ atoms.},
doi = {10.17188/1200226},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}